IMPPAT Phytochemical information: 
3-Methyl-2(5H)-furanone

3-Methyl-2(5H)-furanone
Summary

SMILES: O=C1OCC=C1C
InChI: InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h2H,3H2,1H3
InChIKey: VGHBEMPMIVEGJP-UHFFFAOYSA-N
DeepSMILES: O=COCC=C5C
Scaffold Graph/Node/Bond level: O=C1C=CCO1
Scaffold Graph/Node level: OC1CCCO1
Scaffold Graph level: CC1CCCC1
Functional groups: CC1=CCOC1=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Dihydrofurans
ClassyFire Subclass: Furanones
Synonymous chemical names:
3-methyl 2-(5h)-furanone, 3-methyl-2(5h)-furanone
External chemical identifiers:
CID:CID_30945; ZINC:ZINC000002015746; FDASRS:N9KXQ3851K; SureChEMBL:SCHEMBL908521; MolPort-003-931-705
Chemical structure download


3-Methyl-2(5H)-furanone
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 98.1
Log P RDKit 0.49
Topological polar surface area (Å2) RDKit 26.3
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


3-Methyl-2(5H)-furanone
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.411988


3-Methyl-2(5H)-furanone
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.48
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No